CID 3005489

Chembl113676

Structural Information

Molecular Formula
C19H29NOS
SMILES
CC1=CC(=C(C=C1)C(=S)NC[C@]2(C[C@H](CC(C2)(C)C)O)C)C
InChI
InChI=1S/C19H29NOS/c1-13-6-7-16(14(2)8-13)17(22)20-12-19(5)10-15(21)9-18(3,4)11-19/h6-8,15,21H,9-12H2,1-5H3,(H,20,22)/t15-,19-/m0/s1
InChIKey
QHRMEFPNGJEWJV-KXBFYZLASA-N
Compound name
N-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.197 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.20428 173.1
[M+Na]+ 342.18622 178.7
[M-H]- 318.18972 177.8
[M+NH4]+ 337.23082 191.5
[M+K]+ 358.16016 173.9
[M+H-H2O]+ 302.19426 167.7
[M+HCOO]- 364.19520 185.1
[M+CH3COO]- 378.21085 209.4
[M+Na-2H]- 340.17167 172.4
[M]+ 319.19645 172.0
[M]- 319.19755 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.